CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	²A₂
1	2	yes	CS	²A^"

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-269.192102
Energy at 298.15K
HF Energy	-269.192102
Nuclear repulsion energy	258.712197

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3332	3014	0.46
2	A₁	3320	3003	62.23
3	A₁	3307	2991	1.91
4	A₁	3285	2971	1.18
5	A₁	1818	1645	2.57
6	A₁	1642	1485	0.73
7	A₁	1582	1431	3.17
8	A₁	1375	1244	0.36
9	A₁	1286	1164	0.37
10	A₁	998	903	0.74
11	A₁	973	880	2.01
12	A₁	849	768	0.12
13	A₁	439	397	0.46
14	A₂	1125	1018	0.00
15	A₂	1029	930	0.00
16	A₂	788	713	0.00
17	A₂	577	522	0.00
18	A₂	304	275	0.00
19	B₁	1022	924	0.20
20	B₁	890	805	3.28
21	B₁	815	737	2.19
22	B₁	669	605	105.20
23	B₁	539	487	16.70
24	B₁	150	136	0.01
25	B₂	3322	3005	63.61
26	B₂	3293	2979	3.81
27	B₂	3286	2972	0.77
28	B₂	1615	1461	1.57
29	B₂	1574	1424	3.68
30	B₂	1523	1378	0.09
31	B₂	1394	1261	0.20
32	B₂	1232	1114	0.14
33	B₂	980	886	0.06
34	B₂	966	873	5.29
35	B₂	468	424	0.55
36	B₂	2647i	2394i	51.31

Unscaled Zero Point Vibrational Energy (zpe) 24559.2 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 22216.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/daug-cc-pVTZ

A	B	C
0.12510	0.12403	0.06228

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.620
C2	1.268	1.000
C3	-1.268	1.000
C4	1.582	-0.336
C5	-1.582	-0.336
C6	0.664	-1.474
C7	-0.664	-1.474
H8	0.000	2.693
H9	2.106	1.674
H10	-2.106	1.674
H11	2.626	-0.587
H12	-2.626	-0.587
H13	1.145	-2.435
H14	-1.145	-2.435

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4119	1.4119	2.5151	2.5151	3.1642	3.1642	1.0735	2.1068	2.1068	3.4296	3.4296	4.2135	4.2135
C2	1.4119		2.5369	1.3716	3.1477	2.5463	3.1392	2.1159	1.0754	3.4413	2.0878	4.2048	3.4371	4.1980
C3	1.4119	2.5369		3.1477	1.3716	3.1392	2.5463	2.1159	3.4413	1.0754	4.2048	2.0878	4.1980	3.4371
C4	2.5151	1.3716	3.1477		3.1640	1.4622	2.5183	3.4170	2.0769	4.2001	1.0734	4.2151	2.1446	3.4417
C5	2.5151	3.1477	1.3716	3.1640		2.5183	1.4622	3.4170	4.2001	2.0769	4.2151	1.0734	3.4417	2.1446
C6	3.1642	2.5463	3.1392	1.4622	2.5183		1.3287	4.2198	3.4625	4.1935	2.1525	3.4074	1.0748	2.0489
C7	3.1642	3.1392	2.5463	2.5183	1.4622	1.3287		4.2198	4.1935	3.4625	3.4074	2.1525	2.0489	1.0748
H8	1.0735	2.1159	2.1159	3.4170	3.4170	4.2198	4.2198		2.3397	2.3397	4.2014	4.2014	5.2547	5.2547
H9	2.1068	1.0754	3.4413	2.0769	4.2001	3.4625	4.1935	2.3397		4.2122	2.3199	5.2441	4.2202	5.2399
H10	2.1068	3.4413	1.0754	4.2001	2.0769	4.1935	3.4625	2.3397	4.2122		5.2441	2.3199	5.2399	4.2202
H11	3.4296	2.0878	4.2048	1.0734	4.2151	2.1525	3.4074	4.2014	2.3199	5.2441		5.2511	2.3682	4.1993
H12	3.4296	4.2048	2.0878	4.2151	1.0734	3.4074	2.1525	4.2014	5.2441	2.3199	5.2511		4.1993	2.3682
H13	4.2135	3.4371	4.1980	2.1446	3.4417	1.0748	2.0489	5.2547	4.2202	5.2399	2.3682	4.1993		2.2901
H14	4.2135	4.1980	3.4371	3.4417	2.1446	2.0489	1.0748	5.2547	5.2399	4.2202	4.1993	2.3682	2.2901

picture of cycloheptatrienyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	26.049	C1	C2	H9	115.110
C1	C7	C6	77.880	C1	C7	H14	165.550
C2	C1	C7	76.070	C2	C1	H8	116.049
C2	C3	C4	25.100	C2	C3	H10	141.160
C3	C2	H9	141.160	C3	C4	C5	25.100
C3	C4	H11	168.436	C4	C3	H10	166.260
C4	C5	C6	26.874	C4	C5	H12	166.463
C5	C4	H11	166.463	C5	C6	C7	26.874
C5	C6	H13	143.444	C6	C5	H12	139.589
C6	C7	H14	116.570	C7	C1	H8	167.880
C7	C6	H13	116.570

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.300
2	C	-0.388
3	C	-0.388
4	C	-0.375
5	C	-0.375
6	C	-0.315
7	C	-0.315
8	H	0.311
9	H	0.410
10	H	0.410
11	H	0.332
12	H	0.332
13	H	0.331
14	H	0.331

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.092	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.096	0.000	0.000
y	0.000	-37.640	0.000
z	0.000	0.000	-37.872

Traceless
	x	y	z
x	-9.340	0.000	0.000
y	0.000	4.844	0.000
z	0.000	0.000	4.496

Polar
3z²-r²	8.991
x²-y²	-9.456
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.526	0.000	0.000
y	0.000	13.830	0.000
z	0.000	0.000	13.330

<r²> (average value of r²) Å²

<r²>	186.005
(<r²>)^1/2	13.638

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-269.192758
Energy at 298.15K	-269.199814
HF Energy	-269.192758
Nuclear repulsion energy	258.499728

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3331	3013	1.69
2	A'	3320	3004	62.96
3	A'	3319	3002	67.08
4	A'	3306	2990	1.51
5	A'	3295	2980	3.37
6	A'	3286	2973	1.74
7	A'	3284	2971	0.52
8	A'	1719	1555	0.06
9	A'	1665	1506	0.65
10	A'	1604	1451	0.84
11	A'	1588	1437	1.98
12	A'	1573	1423	4.87
13	A'	1522	1377	0.12
14	A'	1418	1282	0.97
15	A'	1364	1234	0.09
16	A'	1287	1164	0.24
17	A'	1220	1103	0.10
18	A'	1001	906	2.17
19	A'	988	894	9.98
20	A'	974	881	2.30
21	A'	949	858	0.01
22	A'	923	835	1.47
23	A'	837	757	0.41
24	A'	464	420	0.50
25	A'	437	395	0.20
26	A"	1073	970	0.33
27	A"	1060	959	0.00
28	A"	1005	909	0.08
29	A"	872	789	0.00
30	A"	802	726	2.69
31	A"	797	721	0.00
32	A"	671	607	106.02
33	A"	564	510	0.00
34	A"	542	490	17.49
35	A"	301	272	0.04
36	A"	151	137	0.00

Unscaled Zero Point Vibrational Energy (zpe) 26254.4 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 23749.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/daug-cc-pVTZ

A	B	C
0.12500	0.12370	0.06218

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.381	-1.573
C2	-1.016	-1.260
C3	1.441	-0.740
C4	-1.613	-0.000
C5	1.441	0.741
C6	-1.016	1.260
C7	0.382	1.573
H8	0.608	-2.624
H9	-1.683	-2.101
H10	2.416	-1.192
H11	-2.688	-0.000
H12	2.416	1.192
H13	-1.682	2.102
H14	0.608	2.624

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4320	1.3481	2.5399	2.5449	3.1585	3.1461	1.0753	2.1305	2.0697	3.4492	3.4329	4.2143	4.2033
C2	1.4320		2.5118	1.3939	3.1687	2.5194	3.1589	2.1213	1.0736	3.4323	2.0938	4.2176	3.4267	4.2100
C3	1.3481	2.5118		3.1429	1.4807	3.1683	2.5445	2.0599	3.4077	1.0738	4.1957	2.1640	4.2229	3.4660
C4	2.5399	1.3939	3.1429		3.1431	1.3942	2.5406	3.4380	2.1023	4.2012	1.0754	4.2015	2.1029	3.4384
C5	2.5449	3.1687	1.4807	3.1431		2.5117	1.3477	3.4662	4.2233	2.1641	4.1958	1.0738	3.4072	2.0596
C6	3.1585	2.5194	3.1683	1.3942	2.5117		1.4324	4.2097	3.4265	4.2173	2.0938	3.4324	1.0736	2.1216
C7	3.1461	3.1589	2.5445	2.5406	1.3477	1.4324		4.2033	4.2147	3.4325	3.4498	2.0694	2.1305	1.0753
H8	1.0753	2.1213	2.0599	3.4380	3.4662	4.2097	4.2033		2.3499	2.3060	4.2136	4.2225	5.2515	5.2483
H9	2.1305	1.0736	3.4077	2.1023	4.2233	3.4265	4.2147	2.3499		4.1980	2.3296	5.2577	4.2029	5.2517
H10	2.0697	3.4323	1.0738	4.2012	2.1641	4.2173	3.4325	2.3060	4.1980		5.2414	2.3839	5.2572	4.2223
H11	3.4492	2.0938	4.1957	1.0754	4.1958	2.0938	3.4498	4.2136	2.3296	5.2414		5.2416	2.3302	4.2139
H12	3.4329	4.2176	2.1640	4.2015	1.0738	3.4324	2.0694	4.2225	5.2577	2.3839	5.2416		4.1976	2.3059
H13	4.2143	3.4267	4.2229	2.1029	3.4072	1.0736	2.1305	5.2515	4.2029	5.2572	2.3302	4.1976		2.3495
H14	4.2033	4.2100	3.4660	3.4384	2.0596	2.1216	1.0753	5.2483	5.2517	4.2223	4.2139	2.3059	2.3495

picture of cycloheptatrienyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	24.572	C1	C2	H9	115.750
C1	C7	C6	77.351	C1	C7	H14	167.832
C2	C1	C7	77.374	C2	C1	H8	114.826
C2	C3	C4	25.557	C2	C3	H10	143.189
C3	C2	H9	140.322	C3	C4	C5	27.250
C3	C4	H11	166.387	C4	C3	H10	168.745
C4	C5	C6	25.559	C4	C5	H12	168.768
C5	C4	H11	166.363	C5	C6	C7	24.568
C5	C6	H13	140.278	C6	C5	H12	143.210
C6	C7	H14	114.817	C7	C1	H8	167.800
C7	C6	H13	115.709

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.061
2	C	-0.383
3	C	-0.285
4	C	-0.064
5	C	-0.283
6	C	-0.385
7	C	-0.061
8	H	0.267
9	H	0.166
10	H	0.190
11	H	0.276
12	H	0.191
13	H	0.165
14	H	0.267

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.049	-0.000	0.000	0.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.669	0.000	0.000
y	0.000	-37.882	0.000
z	0.000	0.000	-47.055

Traceless
	x	y	z
x	4.799	0.000	0.000
y	0.000	4.480	0.000
z	0.000	0.000	-9.279

Polar
3z²-r²	-18.559
x²-y²	0.213
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.686	-0.001	0.000
y	-0.001	13.324	0.000
z	0.000	0.000	7.504

<r²> (average value of r²) Å²

<r²>	186.265
(<r²>)^1/2	13.648

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C7H7 (cycloheptatrienyl radical)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)